Materials Data on Sr2Co2O5 by Materials Project

Abstract

Sr2Co2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.72 Å) and two longer (2.80 Å) Sr–O bond lengths. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.85 Å) and four longer (2.15 Å) Co–O bond lengths. In the second Co3+ site, Co3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two Co3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Co3+ atoms.